Compound Detail

CHEMBL512585

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Cl.O=C1/C(=C/c2ccc(Cl)cc2)CNC/C1=C\c1ccc(Cl)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL512585
Phase	Preclinical
Structure Type	MOL
InChI Key	ATKSBCRDKVUKSY-XETSTSIRSA-N
Parent Compound	CHEMBL347880
Active Moiety	CHEMBL347880

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

344.2

MW (Da)

4.63

ALogP

HBA

HBD

29.1

PSA (Å²)

0.80

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 5.44

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
PC-3 CHEMBL390	IC50	5.44	5.44	3630.0	1
PANC-1 CHEMBL614139	IC50	5.43	5.43	3730.0	1
HT-29 CHEMBL384	IC50	5.2	5.2	6330.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
PC-3	IC50	=	3630.0	nM	5.44	Cytotoxicity against human PC3 cells after 72 hrs by MTT assay	22551677
PANC-1	IC50	=	3730.0	nM	5.43	Cytotoxicity against human PANC1 cells after 72 hrs by MTT assay	22551677
HT-29	IC50	=	6330.0	nM	5.2	Cytotoxicity against human HT-29 cells after 72 hrs by MTT assay	22551677

PubMed	DOI	Target Context	# Activities
18282710	10.1016/j.bmc.2008.02.009	Mus musculus	4
18282710	10.1016/j.bmc.2008.02.009	Mycobacterium tuberculosis	2
18282710	10.1016/j.bmc.2008.02.009	No relevant target	1
22551677	10.1016/j.ejmech.2012.04.005	PC-3	1
22551677	10.1016/j.ejmech.2012.04.005	PANC-1	1
22551677	10.1016/j.ejmech.2012.04.005	HT-29	1

Data from ChEMBL 36 via Core Engine